2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid

C28H24FN3O4 — CID 170789333

IUPAC2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESCC(C)[C@@H](Nc1cnc(-c2ccccc2F)n(CC(=O)O)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C28H24FN3O4/c1-16(2)26(17-11-12-24-20(13-17)18-7-4-6-10-23(18)36-24)31-22-14-30-27(19-8-3-5-9-21(19)29)32(28(22)35)15-25(33)34/h3-14,16,26,31H,15H2,1-2H3,(H,33,34)/t26-/m1/s1
InChIKeyRHHFEZTXZKVIBS-AREMUKBSSA-N
MW485.52 g/mol
LogP5.84
Rot. Bonds7

About 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid

2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 170789333) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
PubChem CID170789333
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESCC(C)[C@@H](Nc1cnc(-c2ccccc2F)n(CC(=O)O)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C28H24FN3O4/c1-16(2)26(17-11-12-24-20(13-17)18-7-4-6-10-23(18)36-24)31-22-14-30-27(19-8-3-5-9-21(19)29)32(28(22)35)15-25(33)34/h3-14,16,26,31H,15H2,1-2H3,(H,33,34)/t26-/m1/s1
InChIKeyRHHFEZTXZKVIBS-AREMUKBSSA-N
XLogP5.84
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid (CID 170789333) is 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid is CC(C)[C@@H](Nc1cnc(-c2ccccc2F)n(CC(=O)O)c1=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is RHHFEZTXZKVIBS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-16(2)26(17-11-12-24-20(13-17)18-7-4-6-10-23(18)36-24)31-22-14-30-27(19-8-3-5-9-21(19)29)32(28(22)35)15-25(33)34/h3-14,16,26,31H,15H2,1-2H3,(H,33,34)/t26-/m1/s1.
What are the key properties of 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 485.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 170789333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).